N-(3,5-dimethoxyphenyl)-3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 420969
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)Cn1nccc1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)Cn2cccn2)cc(c1)OC
• InChI: InChI=1S/C21H28N4O4/c1-28-18-11-17(12-19(13-18)29-2)23-20(26)7-6-16-5-3-9-24(14-16)21(27)15-25-10-4-8-22-25/h4,8,10-13,16H,3,5-7,9,14-15H2,1-2H3,(H,23,26)
• InChIKey: STVXDSOOZDLURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4225802
• LogD (pH = 7.4): 1.4226907
• Log P: 1.4226925
• Molar Refractivity: 121.3463 cm^3
• Polarizability: 41.88854 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -4.26
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6